1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride

C29H39Cl2N5O4S — CID 67038138

About 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride

1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride (PubChem CID 67038138) has the molecular formula C29H39Cl2N5O4S and a molecular weight of 624.64 g/mol. Its IUPAC name is 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride.

Molecular Properties

• Compound Name: 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride
• PubChem CID: 67038138
• Molecular Formula: C29H39Cl2N5O4S
• Molecular Weight: 624.64 g/mol
• Exact Mass: 623.21
• IUPAC Name: 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride
• SMILES: CCCCN(C(=O)Nc1cccnc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.Cl
• InChI: InChI=1S/C29H37N5O4S.2ClH/c1-3-4-18-34(29(35)31-25-6-5-17-30-21-25)26-15-19-33(20-16-26)22-23-7-11-27(12-8-23)38-28-13-9-24(10-14-28)32-39(2,36)37;;/h5-14,17,21,26,32H,3-4,15-16,18-20,22H2,1-2H3,(H,31,35);2*1H
• InChIKey: NXAGDDQPZMZLGY-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride?

The IUPAC name of 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride (CID 67038138) is 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride.

What is the SMILES notation for 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride?

The canonical SMILES for 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride is CCCCN(C(=O)Nc1cccnc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.Cl.

What is the InChIKey of 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride?

The InChIKey is NXAGDDQPZMZLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4S.2ClH/c1-3-4-18-34(29(35)31-25-6-5-17-30-21-25)26-15-19-33(20-16-26)22-23-7-11-27(12-8-23)38-28-13-9-24(10-14-28)32-39(2,36)37;;/h5-14,17,21,26,32H,3-4,15-16,18-20,22H2,1-2H3,(H,31,35);2*1H.

What are the key properties of 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride?

1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride has a molecular weight of 624.64 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride is sourced from PubChem (CID 67038138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).